[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate

C14H15F3O4S — CID 118119369

IUPAC[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F3O4S/c1-9(18)10-2-5-12(8-10)21-22(19,20)13-6-3-11(4-7-13)14(15,16)17/h3-4,6-7,10,12H,2,5,8H2,1H3/t10-,12+/m0/s1
InChIKeyDIWAFODVJFYVAY-CMPLNLGQSA-N
MW336.33 g/mol
LogP3.17
Rot. Bonds4

About [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate

[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 118119369) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID118119369
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H15F3O4S/c1-9(18)10-2-5-12(8-10)21-22(19,20)13-6-3-11(4-7-13)14(15,16)17/h3-4,6-7,10,12H,2,5,8H2,1H3/t10-,12+/m0/s1
InChIKeyDIWAFODVJFYVAY-CMPLNLGQSA-N
XLogP3.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
1-[3-(trifluoromethoxy)cyclopentyl]ethanone
CID 138517575
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
[4-[4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl] 4-methylbenzenesulfonate
CID 177051957
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate
CID 90817223
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate (CID 118119369) is [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate is CC(=O)[C@H]1CC[C@@H](OS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is DIWAFODVJFYVAY-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-9(18)10-2-5-12(8-10)21-22(19,20)13-6-3-11(4-7-13)14(15,16)17/h3-4,6-7,10,12H,2,5,8H2,1H3/t10-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate?
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 336.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 118119369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).